摘要
The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g. inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.
源语言 | 英语 |
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页(从-至) | 218-223 |
页数 | 6 |
期刊 | Computational Materials Science |
卷 | 125 |
DOI | |
出版状态 | 已出版 - 1 12月 2016 |
已对外发布 | 是 |